%0 Conference Paper
%A Rulis, Paul
%A Sakidja, Ridwan
%A Paquette, Michelle
%A Hwang, Jinwoo
%A Oyler, Nathan
%D 2018
%T Predictive Modeling of Polymer-Derived Ceramics: Discovering Methods for the Design and Fabrication of Complex Disordered Solids
%U https://figshare.com/articles/poster/Predictive_Modeling_of_Polymer-Derived_Ceramics_Discovering_Methods_for_the_Design_and_Fabrication_of_Complex_Disordered_Solids/6171272
%R 10.6084/m9.figshare.6171272.v1
%2 https://ndownloader.figshare.com/files/11169551
%K NSF-SI2-2018-Talk
%K Amorphous Materials Modeling
%K Computational Physics
%K Condensed Matter Modelling and Density Functional Theory
%K Condensed Matter Physics
%X This new project aims to develop a general, simulation-driven
methodology for accurately recreating the atomic structure of
substructure-containing amorphous solids and mapping resultant
structures and properties back to fabrication conditions, ultimately
enabling a computational design capability.
The project combines
state of the art computational techniques (AIMD, HRMC), modern
optimization algorithms (e.g. artificial neural networks (ANNs),
particle swarm optimization (PSO)), specialized experimental
characterization techniques, (solid-state nuclear magnetic resonance
(NMR), 4-dimensional scanning transmission electron microscopy
(4D-STEM)), and advanced thin-film fabrication technology (plasma
enhanced chemical vapor deposition (PECVD)). We will use a collection of
thin-film amorphous preceramic polymers
(a-BC:H, a-SiBCN:H, and a-SiCO:H) as suitably complex and
technologically relevant case studies.
%I figshare